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- ChemComp-C93: 3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: C93
NameName: 3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid
Synonyms: 3-(4-hydroxypiperidine-1-yl) phthalic acid

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Chemical information

Composition
Formula: C13H15NO5 / Number of atoms: 34 / Formula weight: 265.262 / Formal charge: 0
Others

3wxc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C93 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WXC
History
Create componentAug 19, 2014
Initial releaseOct 15, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)c1c(c(ccc1)N2CCC(O)CC2)C(=O)O
CACTVS 3.385OC1CCN(CC1)c2cccc(C(O)=O)c2C(O)=O
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)N2CCC(CC2)O)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC1CCN(CC1)c2cccc(C(O)=O)c2C(O)=O
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)N2CCC(CC2)O)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C13H15NO5/c15-8-4-6-14(7-5-8)10-3-1-2-9(12(16)17)11(10)13(18)19/h1-3,8,15H,4-7H2,(H,16,17)(H,18,19)

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InChIKey

InChI 1.03WHCKCCDPUOWOSW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid
OpenEye OEToolkits 1.7.63-(4-oxidanylpiperidin-1-yl)phthalic acid

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PDB entries

Showing all 1 items

PDB-3wxc:
Crystal Structure of IMP-1 metallo-beta-lactamase complexed with a 3-aminophtalic acid inhibitor

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